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	hartrees
Energy at 0K	-31.774440
Energy at 298.15K	-31.782773
Nuclear repulsion energy	70.480073

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3159	3024	59.64
2	A'	3098	2966	52.29
3	A'	3085	2953	12.61
4	A'	3060	2930	40.10
5	A'	2501	2395	68.85
6	A'	1515	1451	12.87
7	A'	1503	1439	2.34
8	A'	1485	1422	3.74
9	A'	1425	1364	10.13
10	A'	1375	1316	7.64
11	A'	1280	1226	26.32
12	A'	1148	1099	10.44
13	A'	1077	1031	1.05
14	A'	937	897	6.58
15	A'	832	797	6.38
16	A'	711	680	3.98
17	A'	340	325	1.10
18	A'	210	201	3.48
19	A"	3179	3044	96.02
20	A"	3157	3023	36.30
21	A"	3131	2998	0.02
22	A"	1506	1442	13.26
23	A"	1312	1256	0.00
24	A"	1236	1183	0.06
25	A"	1062	1016	5.30
26	A"	872	835	0.21
27	A"	759	727	11.84
28	A"	226	216	0.28
29	A"	173	166	30.17
30	A"	101	97	4.30

Atom	x (Å)	y (Å)	z (Å)
H1	3.146	-0.945	0.000
H2	2.663	0.520	0.892
H3	2.663	0.520	-0.892
C4	2.448	-0.093	0.000
H5	0.791	-1.209	0.886
H6	0.791	-1.209	-0.886
C7	0.979	-0.581	0.000
H8	0.142	1.232	0.897
H9	0.142	1.232	-0.897
C10	0.000	0.611	0.000
H11	-2.421	1.174	0.000
S12	-1.780	-0.059	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7818	1.7818	1.1017	2.5300	2.5300	2.1975	3.8172	3.8172	3.5096	5.9563	5.0044
H2	1.7818		1.7832	1.1032	2.5487	3.1076	2.2010	2.6203	3.1728	2.8099	5.2029	4.5681
H3	1.7818	1.7832		1.1032	3.1076	2.5487	2.2010	3.1728	2.6203	2.8099	5.2029	4.5681
C4	1.1017	1.1032	1.1032		2.1856	2.1856	1.5479	2.8070	2.8070	2.5468	5.0306	4.2273
H5	2.5300	2.5487	3.1076	2.1856		1.7728	1.1026	2.5261	3.0924	2.1735	4.0964	2.9523
H6	2.5300	3.1076	2.5487	2.1856	1.7728		1.1026	3.0924	2.5261	2.1735	4.0964	2.9523
C7	2.1975	2.2010	2.2010	1.5479	1.1026	1.1026		2.1891	2.1891	1.5421	3.8257	2.8071
H8	3.8172	2.6203	3.1728	2.8070	2.5261	3.0924	2.1891		1.7948	1.1005	2.7155	2.4822
H9	3.8172	3.1728	2.6203	2.8070	3.0924	2.5261	2.1891	1.7948		1.1005	2.7155	2.4822
C10	3.5096	2.8099	2.8099	2.5468	2.1735	2.1735	1.5421	1.1005	1.1005		2.4855	1.9013
H11	5.9563	5.2029	5.2029	5.0306	4.0964	4.0964	3.8257	2.7155	2.7155	2.4855		1.3895
S12	5.0044	4.5681	4.5681	4.2273	2.9523	2.9523	2.8071	2.4822	2.4822	1.9013	1.3895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.820	H1	C4	H3	107.820
H1	C4	C7	110.945	H2	C4	H3	107.839
H2	C4	C7	111.132	H3	C4	C7	111.132
C4	C7	H5	109.954	C4	C7	H6	109.954
C4	C7	C10	111.019	H5	C7	H6	107.005
H5	C7	C10	109.410	H6	C7	C10	109.410
C7	C10	H8	110.766	C7	C10	H9	110.766
C7	C10	S12	108.772	H8	C10	H9	109.268
H8	C10	S12	108.607	H9	C10	S12	108.607
C10	S12	H11	96.868

All results from a given calculation for C₃H₇SH (1-Propanethiol)

using model chemistry: B1B95/CEP-31G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	H	0.171
2	H	0.127
3	H	0.127
4	C	-0.423
5	H	0.139
6	H	0.139
7	C	-0.139
8	H	0.178
9	H	0.178
10	C	-0.535
11	H	0.036
12	S	0.002

	x	y	z	Total
	1.431	1.502	0.000	2.075
CHELPG
AIM
ESP

	x	y	z
x	9.536	0.011	0.000
y	0.011	6.404	0.000
z	0.000	0.000	4.717

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H7SH (1-Propanethiol)

using model chemistry: B1B95/CEP-31G

States and conformations

All results from a given calculation for C₃H₇SH (1-Propanethiol)